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Structure and reactivity of LpxD, the N-acyltransferase of lipid A biosynthesis
The placement of UDP-N-acetylglucosamine and the FA provides details of N-acyltransferase ligand interactions and allows for a description of structure and reactivity at an early stage of LPS assembly.
Structure and reactivity of Trypanosoma brucei pteridine reductase: inhibition by the archetypal antifolate methotrexate
TbPTR1 offers novel structural features to exploit in the search for inhibitors of therapeutic value against African trypanosomiasis, and is compared with Leishmania major PTR1.
A photoactivated trans-diammine platinum complex as cytotoxic as cisplatin.
Both trans- and cis-diammine platinum(IV) diazide complexes therefore have potential as photochemotherapeutic agents.
Induced-fit recognition of DNA by organometallic complexes with dynamic stereogenic centers
Organometallic chemistry offers novel concepts in structural diversity and molecular recognition that can be used in drug design. Here, we consider DNA recognition by η6-arene Ru(II) anticancer
Effect of high pressure on the crystal structures of polymorphs of glycine
The effect of high pressure on the crystal structures of α-, β-, and γ-glycine has been investigated. A new polymorph, δ-glycine, is obtained from β glycine. δ-Glycine is monoclinic, P21/a, a =
High-resolution structures of Trypanosoma brucei pteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target.
High-resolution structures have been determined of PTR1 in complex with pemetrexed, trimetrexate, cyromazine and a 2,4-diaminopyrimidine derivative to provide insight into the interactions formed by new molecular entities in the enzyme active site with ligands that represent lead compounds for structure-based inhibitor development and to support early-stage drug discovery.
A Structure-Based Approach to Ligand Discovery for 2C-Methyl-d-erythritol-2,4-cyclodiphosphate Synthase: A Target for Antimicrobial Therapy†
Virtual screening against Escherichia coli IspF (EcIspF) was performed by combining a hierarchical filtering methodology with molecular docking to provide a framework for the development of IsPF inhibitors to generate lead compounds of therapeutic potential against microbial pathogens.
Use of a CCD diffractometer in crystal structure determinations at high pressure
Although CCD instruments are now widely used in single-crystal diffraction, they have not been employed so extensively in crystallographic studies at high pressure. This paper describes some
Barriers to racemization in C3-symmetric complexes containing the hydrotris(2-mercapto-1-ethylimidazolyl)borate (Tm(Et)) ligand.
Variable-temperature (VT) 1H NMR spectra have been used to investigate the energies of the racemization processes occurring in these chiral complexes and concluded that the low-energy racemizations of substitution-labile four- and six-coordinate complexes occurs via a dissociative mechanism.